============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -69.479 -65.113 1.511 -99.200 -91.000 HIS 21 0.900 -62.088 -92.818 -8.961 -99.200 -91.000 HIS 22 0.900 -57.517 -90.145 -3.173 -99.200 -91.000 HIS 42 0.900 -38.192 -96.301 -23.096 -99.200 -91.000 TYR 50 0.840 -28.478 -96.568 -22.514 -99.200 -91.000 TYR 51 0.840 -26.606 -99.658 -25.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0351 ALA 2 HA 0.00 -0.02 0.13 -0.75 4.34 3.69 2j0351 ALA 2 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.39 2j0351 LYS 3 H 0.02 0.20 -0.03 -0.55 8.42 8.05 2j0351 LYS 3 HA -0.01 0.22 0.92 -0.75 4.32 4.69 2j0351 LYS 3 HB2 -0.00 0.01 -0.16 -0.04 1.87 1.67 2j0351 LYS 3 HB3 0.02 -0.25 0.19 -0.04 1.79 1.70 2j0351 LYS 3 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 2j0351 LYS 3 HG3 -0.12 -0.04 0.08 -0.04 1.46 1.34 2j0351 LYS 3 HD2 -0.04 0.28 0.27 -0.04 1.69 2.16 2j0351 LYS 3 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.48 2j0351 LYS 3 HE2 -0.09 -0.04 0.02 -0.04 2.99 2.84 2j0351 LYS 3 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 2j0351 HIS 4 H 0.07 0.04 0.08 -0.55 8.41 8.06 2j0351 HIS 4 HA 0.00 0.03 0.29 -0.75 4.63 4.20 2j0351 HIS 4 HB2 0.00 -0.05 0.20 -0.04 3.26 3.37 2j0351 HIS 4 HB3 0.00 0.07 0.22 -0.04 3.20 3.44 2j0351 HIS 4 HD2 0.00 0.03 -0.02 -0.04 6.97 6.94 2j0351 HIS 4 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2j0351 PRO 5 HA 0.01 0.01 0.44 -0.51 4.44 4.39 2j0351 PRO 5 HB2 0.02 0.02 0.02 -0.04 2.28 2.29 2j0351 PRO 5 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2j0351 PRO 5 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2j0351 PRO 5 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 2j0351 PRO 5 HD2 0.07 0.09 0.11 -0.04 3.68 3.91 2j0351 PRO 5 HD3 0.11 0.03 0.19 -0.04 3.65 3.94 2j0351 VAL 6 H 0.02 0.13 0.22 -0.55 8.24 8.05 2j0351 VAL 6 HA 0.02 0.15 0.77 -0.75 4.13 4.32 2j0351 VAL 6 HB 0.03 0.02 0.00 -0.04 2.12 2.14 2j0351 VAL 6 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 2j0351 VAL 6 HG23 0.02 0.03 -0.17 -0.04 0.95 0.80 2j0351 PRO 7 HA 0.01 -0.04 0.43 -0.51 4.44 4.33 2j0351 PRO 7 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2j0351 PRO 7 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2j0351 PRO 7 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2j0351 PRO 7 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2j0351 PRO 7 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 2j0351 PRO 7 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 2j0351 LYS 8 H 0.01 0.08 0.22 -0.55 8.42 8.17 2j0351 LYS 8 HA 0.01 0.23 0.76 -0.75 4.32 4.56 2j0351 LYS 8 HB2 0.00 0.07 0.11 -0.04 1.87 2.02 2j0351 LYS 8 HB3 0.00 -0.05 0.08 -0.04 1.79 1.79 2j0351 LYS 8 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2j0351 LYS 8 HG3 0.00 -0.00 0.18 -0.04 1.46 1.60 2j0351 LYS 8 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 2j0351 LYS 8 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 2j0351 LYS 8 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 2j0351 LYS 8 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2j0351 LYS 9 H 0.01 0.11 -0.08 -0.55 8.42 7.90 2j0351 LYS 9 HA 0.00 0.11 0.52 -0.75 4.32 4.20 2j0351 LYS 9 HB2 0.00 -0.08 -0.09 -0.04 1.87 1.66 2j0351 LYS 9 HB3 0.00 0.08 -0.04 -0.04 1.79 1.80 2j0351 LYS 9 HG2 0.00 0.09 -0.55 -0.04 1.46 0.96 2j0351 LYS 9 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.29 2j0351 LYS 9 HD2 0.00 -0.07 0.08 -0.04 1.69 1.66 2j0351 LYS 9 HD3 0.00 0.12 0.25 -0.04 1.68 2.02 2j0351 LYS 9 HE2 0.00 0.06 0.05 -0.04 2.99 3.05 2j0351 LYS 9 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2j0351 LYS 10 H 0.00 0.13 0.08 -0.55 8.42 8.08 2j0351 LYS 10 HA 0.00 0.05 0.39 -0.75 4.32 4.02 2j0351 LYS 10 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2j0351 LYS 10 HB3 0.00 -0.04 0.06 -0.04 1.79 1.77 2j0351 LYS 10 HG2 0.00 0.14 -0.24 -0.04 1.46 1.33 2j0351 LYS 10 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2j0351 LYS 10 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2j0351 LYS 10 HD3 0.00 -0.05 -0.07 -0.04 1.68 1.52 2j0351 LYS 10 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2j0351 LYS 10 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 2j0351 THR 11 H 0.01 0.12 0.16 -0.55 8.28 8.02 2j0351 THR 11 HA 0.00 0.07 0.54 -0.75 4.39 4.25 2j0351 THR 11 HB 0.01 0.01 -0.10 -0.04 4.32 4.19 2j0351 THR 11 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2j0351 SER 12 H 0.00 0.13 0.15 -0.55 8.46 8.19 2j0351 SER 12 HA 0.00 0.11 0.40 -0.75 4.49 4.25 2j0351 SER 12 HB2 0.00 -0.05 0.10 -0.04 3.95 3.96 2j0351 SER 12 HB3 0.00 0.15 0.15 -0.04 3.93 4.20 2j0351 LYS 13 H 0.00 0.21 0.18 -0.55 8.42 8.25 2j0351 LYS 13 HA 0.00 0.12 0.34 -0.75 4.32 4.03 2j0351 LYS 13 HB2 0.00 -0.02 0.07 -0.04 1.87 1.88 2j0351 LYS 13 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 2j0351 LYS 13 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 2j0351 LYS 13 HG3 0.00 -0.03 0.13 -0.04 1.46 1.52 2j0351 LYS 13 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2j0351 LYS 13 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 2j0351 LYS 13 HE2 0.00 0.02 0.02 -0.04 2.99 3.00 2j0351 LYS 13 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2j0351 ALA 14 H 0.00 -0.05 -0.72 -0.55 8.40 7.09 2j0351 ALA 14 HA -0.00 0.13 0.47 -0.75 4.34 4.18 2j0351 ALA 14 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2j0351 ARG 15 H -0.00 0.07 0.04 -0.55 8.46 8.01 2j0351 ARG 15 HA -0.00 0.03 0.27 -0.75 4.34 3.88 2j0351 ARG 15 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2j0351 ARG 15 HB3 0.00 0.01 0.01 -0.04 1.80 1.78 2j0351 ARG 15 HG2 0.00 0.04 0.02 -0.04 1.67 1.70 2j0351 ARG 15 HG3 0.00 0.01 0.06 -0.04 1.67 1.70 2j0351 ARG 15 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2j0351 ARG 15 HD3 0.01 0.04 -0.00 -0.04 3.22 3.22 2j0351 ARG 16 H 0.00 0.30 -1.05 -0.55 8.46 7.17 2j0351 ARG 16 HA 0.01 0.06 0.42 -0.75 4.34 4.08 2j0351 ARG 16 HB2 0.01 0.03 -0.16 -0.04 1.90 1.74 2j0351 ARG 16 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 2j0351 ARG 16 HG2 0.02 0.01 -0.28 -0.04 1.67 1.38 2j0351 ARG 16 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.59 2j0351 ARG 16 HD2 0.01 -0.00 -0.05 -0.04 3.22 3.14 2j0351 ARG 16 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2j0351 ASP 17 H 0.00 0.50 0.12 -0.55 8.40 8.48 2j0351 ASP 17 HA 0.01 0.03 0.42 -0.75 4.63 4.33 2j0351 ASP 17 HB2 -0.01 0.06 0.25 -0.04 2.71 2.98 2j0351 ASP 17 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 2j0351 ALA 18 H -0.01 0.72 -0.07 -0.55 8.40 8.48 2j0351 ALA 18 HA -0.05 -0.01 0.29 -0.75 4.34 3.81 2j0351 ALA 18 HB3 -0.02 -0.01 -0.04 -0.04 1.41 1.29 2j0351 ARG 19 H -0.01 0.42 -0.68 -0.55 8.46 7.63 2j0351 ARG 19 HA -0.04 -0.01 0.43 -0.75 4.34 3.96 2j0351 ARG 19 HB2 0.01 0.05 0.17 -0.04 1.90 2.09 2j0351 ARG 19 HB3 0.02 0.18 0.12 -0.04 1.80 2.09 2j0351 ARG 19 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 2j0351 ARG 19 HG3 0.01 -0.06 0.09 -0.04 1.67 1.67 2j0351 ARG 19 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.23 2j0351 ARG 19 HD3 0.04 -0.04 0.01 -0.04 3.22 3.18 2j0351 ARG 20 H -0.02 0.75 -0.15 -0.55 8.46 8.49 2j0351 ARG 20 HA -0.29 0.12 0.64 -0.75 4.34 4.05 2j0351 ARG 20 HB2 0.07 0.00 0.06 -0.04 1.90 1.99 2j0351 ARG 20 HB3 0.45 -0.07 0.12 -0.04 1.80 2.25 2j0351 ARG 20 HG2 0.14 -0.03 -0.06 -0.04 1.67 1.67 2j0351 ARG 20 HG3 0.06 0.05 0.16 -0.04 1.67 1.89 2j0351 ARG 20 HD2 0.07 -0.05 -0.02 -0.04 3.22 3.19 2j0351 ARG 20 HD3 0.13 -0.01 -0.02 -0.04 3.22 3.27 2j0351 SER 21 H -0.21 0.42 -0.32 -0.55 8.46 7.80 2j0351 SER 21 HA -0.15 -0.02 0.32 -0.75 4.49 3.89 2j0351 SER 21 HB2 -0.31 -0.05 0.05 -0.04 3.95 3.60 2j0351 SER 21 HB3 -0.24 0.03 0.14 -0.04 3.93 3.81 2j0351 HIS 22 H -0.53 0.18 -0.43 -0.55 8.41 7.08 2j0351 HIS 22 HA -0.05 0.12 0.57 -0.75 4.63 4.52 2j0351 HIS 22 HB2 -0.16 0.04 0.04 -0.04 3.26 3.14 2j0351 HIS 22 HB3 -0.06 -0.00 0.14 -0.04 3.20 3.24 2j0351 HIS 22 HD2 -0.09 0.07 0.02 -0.04 6.97 6.92 2j0351 HIS 22 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 2j0351 HIS 23 H -0.04 0.85 -0.28 -0.55 8.41 8.39 2j0351 HIS 23 HA 0.04 0.14 0.74 -0.75 4.63 4.80 2j0351 HIS 23 HB2 -0.00 0.13 0.13 -0.04 3.26 3.48 2j0351 HIS 23 HB3 0.01 -0.09 -0.00 -0.04 3.20 3.07 2j0351 HIS 23 HD2 0.03 0.05 -0.01 -0.04 6.97 7.00 2j0351 HIS 23 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.62 2j0351 ALA 24 H 0.06 0.16 -0.03 -0.55 8.40 8.04 2j0351 ALA 24 HA 0.05 -0.12 0.38 -0.75 4.34 3.90 2j0351 ALA 24 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 2j0351 LEU 25 H 0.03 -0.03 0.18 -0.55 8.37 8.00 2j0351 LEU 25 HA 0.03 0.13 0.51 -0.75 4.35 4.27 2j0351 LEU 25 HB2 0.02 -0.07 0.15 -0.04 1.64 1.71 2j0351 LEU 25 HB3 0.02 0.00 -0.09 -0.04 1.64 1.53 2j0351 LEU 25 HG 0.02 0.05 0.06 -0.04 1.64 1.73 2j0351 LEU 25 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 2j0351 LEU 25 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2j0351 THR 26 H 0.02 0.14 0.12 -0.55 8.28 8.01 2j0351 THR 26 HA 0.02 0.25 1.04 -0.75 4.39 4.95 2j0351 THR 26 HB 0.02 0.04 -0.05 -0.04 4.32 4.28 2j0351 THR 26 HG23 0.02 -0.02 0.06 -0.04 1.22 1.24 2j0351 PRO 27 HA 0.01 0.02 0.38 -0.51 4.44 4.34 2j0351 PRO 27 HB2 0.01 0.13 0.04 -0.04 2.28 2.42 2j0351 PRO 27 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 2j0351 PRO 27 HG2 0.01 0.04 0.06 -0.04 2.03 2.09 2j0351 PRO 27 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 2j0351 PRO 27 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2j0351 PRO 27 HD3 0.01 0.12 0.14 -0.04 3.65 3.89 2j0351 PRO 28 HA 0.01 0.09 0.47 -0.51 4.44 4.50 2j0351 PRO 28 HB2 0.01 0.00 -0.01 -0.04 2.28 2.24 2j0351 PRO 28 HB3 0.01 0.02 0.11 -0.04 2.02 2.13 2j0351 PRO 28 HG2 0.01 0.00 -0.08 -0.04 2.03 1.92 2j0351 PRO 28 HG3 0.01 0.02 0.02 -0.04 2.03 2.03 2j0351 PRO 28 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 2j0351 PRO 28 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 2j0351 THR 29 H 0.02 0.14 0.12 -0.55 8.28 8.01 2j0351 THR 29 HA 0.02 0.21 1.02 -0.75 4.39 4.88 2j0351 THR 29 HB 0.03 0.02 0.05 -0.04 4.32 4.38 2j0351 THR 29 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 2j0351 LEU 30 H 0.01 0.20 0.07 -0.55 8.37 8.10 2j0351 LEU 30 HA 0.02 0.20 0.91 -0.75 4.35 4.72 2j0351 LEU 30 HB2 0.01 -0.00 -0.08 -0.04 1.64 1.53 2j0351 LEU 30 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 2j0351 LEU 30 HG 0.01 -0.10 -0.44 -0.04 1.64 1.07 2j0351 LEU 30 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 2j0351 LEU 30 HD23 0.01 0.00 -0.39 -0.04 0.89 0.47 2j0351 VAL 31 H 0.01 0.61 0.34 -0.55 8.24 8.65 2j0351 VAL 31 HA 0.01 0.19 0.85 -0.75 4.13 4.43 2j0351 VAL 31 HB -0.00 -0.02 0.09 -0.04 2.12 2.14 2j0351 VAL 31 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.65 2j0351 VAL 31 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.73 2j0351 PRO 32 HA 0.01 0.12 0.42 -0.51 4.44 4.47 2j0351 PRO 32 HB2 0.00 -0.15 0.09 -0.04 2.28 2.18 2j0351 PRO 32 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 2j0351 PRO 32 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2j0351 PRO 32 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 2j0351 PRO 32 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2j0351 PRO 32 HD3 0.00 0.14 0.22 -0.04 3.65 3.98 2j0351 CYS 33 H 0.01 -0.08 -0.17 -0.55 8.50 7.71 2j0351 CYS 33 HA 0.02 -0.08 0.31 -0.75 4.58 4.07 2j0351 CYS 33 HB2 0.02 -0.13 -0.12 -0.04 2.97 2.70 2j0351 CYS 33 HB3 0.01 0.73 0.24 -0.04 2.97 3.91 2j0351 PRO 34 HA 0.01 0.08 0.28 -0.51 4.44 4.30 2j0351 PRO 34 HB2 0.03 -0.13 0.18 -0.04 2.28 2.32 2j0351 PRO 34 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 2j0351 PRO 34 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 2j0351 PRO 34 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 2j0351 PRO 34 HD2 0.04 0.12 0.15 -0.04 3.68 3.94 2j0351 PRO 34 HD3 0.03 0.07 0.15 -0.04 3.65 3.86 2j0351 GLU 35 H 0.03 0.04 0.05 -0.55 8.60 8.17 2j0351 GLU 35 HA 0.02 0.00 0.32 -0.75 4.29 3.87 2j0351 GLU 35 HB2 0.02 -0.12 0.11 -0.04 2.09 2.06 2j0351 GLU 35 HB3 0.02 0.01 0.03 -0.04 1.99 2.02 2j0351 GLU 35 HG2 0.04 -0.02 0.06 -0.04 2.34 2.38 2j0351 GLU 35 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2j0351 CYS 36 H 0.02 -0.05 -0.09 -0.55 8.50 7.83 2j0351 CYS 36 HA 0.01 0.05 0.59 -0.75 4.58 4.48 2j0351 CYS 36 HB2 0.01 -0.04 0.07 -0.04 2.97 2.97 2j0351 CYS 36 HB3 0.01 -0.02 0.00 -0.04 2.97 2.92 2j0351 LYS 37 H 0.01 0.04 0.16 -0.55 8.42 8.07 2j0351 LYS 37 HA 0.01 0.33 0.61 -0.75 4.32 4.51 2j0351 LYS 37 HB2 0.00 -0.00 0.24 -0.04 1.87 2.06 2j0351 LYS 37 HB3 0.00 0.00 0.16 -0.04 1.79 1.92 2j0351 LYS 37 HG2 0.00 -0.04 0.08 -0.04 1.46 1.47 2j0351 LYS 37 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.33 2j0351 LYS 37 HD2 0.00 0.04 0.09 -0.04 1.69 1.78 2j0351 LYS 37 HD3 0.00 -0.02 0.06 -0.04 1.68 1.69 2j0351 LYS 37 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2j0351 LYS 37 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2j0351 ALA 38 H 0.01 0.01 -1.09 -0.55 8.40 6.78 2j0351 ALA 38 HA 0.01 0.08 0.59 -0.75 4.34 4.26 2j0351 ALA 38 HB3 0.01 -0.06 0.05 -0.04 1.41 1.37 2j0351 MET 39 H 0.01 0.09 0.14 -0.55 8.47 8.16 2j0351 MET 39 HA 0.01 0.50 0.92 -0.75 4.52 5.20 2j0351 MET 39 HB2 0.01 -0.08 -0.01 -0.04 2.15 2.02 2j0351 MET 39 HB3 0.01 -0.05 -0.07 -0.04 2.03 1.88 2j0351 MET 39 HG2 0.01 -0.03 -0.42 -0.04 2.63 2.15 2j0351 MET 39 HG3 0.01 -0.07 -0.14 -0.04 2.56 2.32 2j0351 MET 39 HE3 0.01 -0.03 -0.24 -0.04 2.10 1.80 2j0351 LYS 40 H 0.01 0.45 0.27 -0.55 8.42 8.59 2j0351 LYS 40 HA 0.01 0.11 0.61 -0.75 4.32 4.30 2j0351 LYS 40 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 2j0351 LYS 40 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 2j0351 LYS 40 HG2 0.01 0.09 -0.12 -0.04 1.46 1.39 2j0351 LYS 40 HG3 0.01 -0.03 -0.70 -0.04 1.46 0.70 2j0351 LYS 40 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 2j0351 LYS 40 HD3 0.02 -0.15 0.04 -0.04 1.68 1.55 2j0351 LYS 40 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 2j0351 LYS 40 HE3 0.02 0.05 -0.09 -0.04 2.99 2.92 2j0351 PRO 41 HA 0.02 0.26 0.87 -0.51 4.44 5.09 2j0351 PRO 41 HB2 0.03 0.10 0.07 -0.04 2.28 2.44 2j0351 PRO 41 HB3 0.02 -0.04 0.06 -0.04 2.02 2.03 2j0351 PRO 41 HG2 0.02 0.04 -0.01 -0.04 2.03 2.05 2j0351 PRO 41 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2j0351 PRO 41 HD2 0.01 0.05 0.16 -0.04 3.68 3.85 2j0351 PRO 41 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 2j0351 PRO 42 HA -0.06 -0.04 0.36 -0.51 4.44 4.20 2j0351 PRO 42 HB2 0.28 0.03 -0.02 -0.04 2.28 2.53 2j0351 PRO 42 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.99 2j0351 PRO 42 HG2 0.07 0.02 0.03 -0.04 2.03 2.11 2j0351 PRO 42 HG3 0.02 0.01 -0.03 -0.04 2.03 1.99 2j0351 PRO 42 HD2 0.06 0.05 0.22 -0.04 3.68 3.98 2j0351 PRO 42 HD3 0.03 0.53 0.41 -0.04 3.65 4.58 2j0351 HIS 43 H -0.32 0.07 0.15 -0.55 8.41 7.78 2j0351 HIS 43 HA 0.09 -0.03 0.32 -0.75 4.63 4.26 2j0351 HIS 43 HB2 0.02 0.21 -0.02 -0.04 3.26 3.43 2j0351 HIS 43 HB3 0.04 -0.03 0.17 -0.04 3.20 3.33 2j0351 HIS 43 HD2 0.06 0.00 0.02 -0.04 6.97 7.01 2j0351 HIS 43 HE1 0.02 0.01 -0.03 -0.04 7.75 7.72 2j0351 THR 44 H 0.05 0.13 -0.13 -0.55 8.28 7.79 2j0351 THR 44 HA -0.03 0.16 1.01 -0.75 4.39 4.78 2j0351 THR 44 HB 0.01 -0.04 -0.11 -0.04 4.32 4.14 2j0351 THR 44 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 2j0351 VAL 45 H -0.13 0.20 0.07 -0.55 8.24 7.83 2j0351 VAL 45 HA -0.17 0.16 0.64 -0.75 4.13 4.00 2j0351 VAL 45 HB -0.18 -0.00 0.17 -0.04 2.12 2.07 2j0351 VAL 45 HG13 -0.20 -0.00 -0.19 -0.04 0.97 0.54 2j0351 VAL 45 HG23 -0.62 0.01 -0.05 -0.04 0.95 0.25 2j0351 CYS 46 H -0.00 0.21 0.09 -0.55 8.50 8.25 2j0351 CYS 46 HA -0.03 0.30 0.98 -0.75 4.58 5.07 2j0351 CYS 46 HB2 -0.00 0.04 0.01 -0.04 2.97 2.98 2j0351 CYS 46 HB3 0.00 -0.06 0.06 -0.04 2.97 2.93 2j0351 PRO 47 HA -0.02 -0.06 0.34 -0.51 4.44 4.20 2j0351 PRO 47 HB2 -0.01 0.03 0.15 -0.04 2.28 2.41 2j0351 PRO 47 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 2j0351 PRO 47 HG2 -0.01 0.03 0.13 -0.04 2.03 2.14 2j0351 PRO 47 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2j0351 PRO 47 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2j0351 PRO 47 HD3 -0.03 0.22 0.22 -0.04 3.65 4.03 2j0351 GLU 48 H -0.00 0.16 0.23 -0.55 8.60 8.45 2j0351 GLU 48 HA 0.00 0.13 0.60 -0.75 4.29 4.26 2j0351 GLU 48 HB2 0.01 -0.21 0.12 -0.04 2.09 1.96 2j0351 GLU 48 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 2j0351 GLU 48 HG2 0.00 0.14 -0.06 -0.04 2.34 2.38 2j0351 GLU 48 HG3 0.00 -0.15 -1.06 -0.04 2.34 1.08 2j0351 CYS 49 H 0.01 0.18 0.22 -0.55 8.50 8.36 2j0351 CYS 49 HA 0.02 0.17 0.76 -0.75 4.58 4.77 2j0351 CYS 49 HB2 0.03 0.10 0.07 -0.04 2.97 3.13 2j0351 CYS 49 HB3 0.03 0.01 0.05 -0.04 2.97 3.01 2j0351 GLY 50 H 0.02 0.13 0.21 -0.55 8.43 8.24 2j0351 GLY 50 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 2j0351 GLY 50 HA3 0.02 0.14 0.62 -0.51 4.01 4.28 2j0351 TYR 51 H 0.05 0.37 0.14 -0.55 8.29 8.29 2j0351 TYR 51 HA -0.34 0.14 0.77 -0.75 4.56 4.37 2j0351 TYR 51 HB2 -0.18 0.05 -0.09 -0.04 3.06 2.79 2j0351 TYR 51 HB3 -0.32 -0.02 0.00 -0.04 2.98 2.60 2j0351 TYR 51 HD2 -0.25 0.13 0.01 -0.04 7.15 7.00 2j0351 TYR 51 HE2 -0.08 0.03 -0.06 -0.04 6.85 6.70 2j0351 TYR 52 H -1.22 0.23 0.17 -0.55 8.29 6.92 2j0351 TYR 52 HA 0.02 0.17 0.86 -0.75 4.56 4.85 2j0351 TYR 52 HB2 -0.04 0.03 0.02 -0.04 3.06 3.02 2j0351 TYR 52 HB3 -0.05 0.05 0.03 -0.04 2.98 2.97 2j0351 TYR 52 HD2 -0.11 0.03 0.02 -0.04 7.15 7.05 2j0351 TYR 52 HE2 -0.26 0.02 0.03 -0.04 6.85 6.61 2j0351 ALA 53 H 0.10 0.21 0.10 -0.55 8.40 8.27 2j0351 ALA 53 HA 0.07 0.01 0.32 -0.75 4.34 3.99 2j0351 ALA 53 HB3 0.12 0.08 0.14 -0.04 1.41 1.71 2j0351 GLY 54 H 0.06 0.05 -0.86 -0.55 8.43 7.13 2j0351 GLY 54 HA2 0.03 0.15 0.85 -0.51 4.01 4.52 2j0351 GLY 54 HA3 0.04 0.04 0.14 -0.51 4.01 3.72 2j0351 ARG 55 H -0.00 0.09 0.06 -0.55 8.46 8.05 2j0351 ARG 55 HA 0.00 0.09 0.31 -0.75 4.34 3.99 2j0351 ARG 55 HB2 -0.00 0.00 0.09 -0.04 1.90 1.94 2j0351 ARG 55 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 2j0351 ARG 55 HG2 -0.01 0.04 0.05 -0.04 1.67 1.71 2j0351 ARG 55 HG3 -0.01 -0.23 0.15 -0.04 1.67 1.54 2j0351 ARG 55 HD2 -0.00 0.15 -0.03 -0.04 3.22 3.29 2j0351 ARG 55 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 2j0351 LYS 56 H -0.01 0.25 -0.02 -0.55 8.42 8.08 2j0351 LYS 56 HA -0.04 0.07 0.27 -0.75 4.32 3.87 2j0351 LYS 56 HB2 -0.01 -0.24 -0.02 -0.04 1.87 1.56 2j0351 LYS 56 HB3 -0.02 0.04 0.11 -0.04 1.79 1.88 2j0351 LYS 56 HG2 0.01 0.29 -0.17 -0.04 1.46 1.55 2j0351 LYS 56 HG3 0.01 0.02 -0.59 -0.04 1.46 0.85 2j0351 LYS 56 HD2 -0.00 0.11 -0.49 -0.04 1.69 1.26 2j0351 LYS 56 HD3 0.00 -0.15 -0.36 -0.04 1.68 1.13 2j0351 LYS 56 HE2 0.01 -0.10 -0.28 -0.04 2.99 2.57 2j0351 LYS 56 HE3 0.01 0.13 -0.17 -0.04 2.99 2.93 2j0351 VAL 57 H -0.01 0.10 -0.13 -0.55 8.24 7.66 2j0351 VAL 57 HA -0.01 0.20 0.80 -0.75 4.13 4.37 2j0351 VAL 57 HB -0.00 0.06 0.09 -0.04 2.12 2.23 2j0351 VAL 57 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.83 2j0351 VAL 57 HG23 -0.00 -0.05 -0.03 -0.04 0.95 0.82 2j0351 LEU 58 H 0.00 0.31 0.13 -0.55 8.37 8.26 2j0351 LEU 58 HA 0.00 0.12 0.69 -0.75 4.35 4.41 2j0351 LEU 58 HB2 0.00 -0.01 -0.00 -0.04 1.64 1.59 2j0351 LEU 58 HB3 0.00 0.02 0.05 -0.04 1.64 1.67 2j0351 LEU 58 HG -0.00 0.23 -0.31 -0.04 1.64 1.52 2j0351 LEU 58 HD13 -0.00 -0.08 -0.17 -0.04 0.93 0.63 2j0351 LEU 58 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.80 2j0351 GLU 59 H 0.01 0.29 0.18 -0.55 8.60 8.53 2j0351 GLU 59 HA 0.01 0.11 0.59 -0.75 4.29 4.25 2j0351 GLU 59 HB2 0.01 -0.09 0.15 -0.04 2.09 2.12 2j0351 GLU 59 HB3 0.01 0.15 -0.18 -0.04 1.99 1.93 2j0351 GLU 59 HG2 0.01 -0.05 -0.13 -0.04 2.34 2.14 2j0351 GLU 59 HG3 0.01 0.01 -0.33 -0.04 2.34 2.00 2j0351 VAL 60 H 0.01 0.12 0.07 -0.55 8.24 7.88 2j0351 VAL 60 HA 0.01 0.13 0.28 -0.75 4.13 3.79 2j0351 VAL 60 HB 0.01 -0.03 -0.22 -0.04 2.12 1.84 2j0351 VAL 60 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 2j0351 VAL 60 HG23 0.01 0.12 0.12 -0.04 0.95 1.16